3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H18ClNO4S — CID 86281812

About 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281812) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 86281812
• Molecular Formula: C20H18ClNO4S
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.06
• IUPAC Name: 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1ccc(O)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C20H18ClNO4S/c1-11-10-22-20(27-11)17(9-19(24)25)13-5-12(6-14(21)7-13)16-8-15(23)3-4-18(16)26-2/h3-8,10,17,23H,9H2,1-2H3,(H,24,25)
• InChIKey: XDEUGCOFNZASFI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281812) is 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(O)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.

What is the InChIKey of 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is XDEUGCOFNZASFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-11-10-22-20(27-11)17(9-19(24)25)13-5-12(6-14(21)7-13)16-8-15(23)3-4-18(16)26-2/h3-8,10,17,23H,9H2,1-2H3,(H,24,25).

What are the key properties of 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 403.89 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-(5-hydroxy-2-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).